GENERAL INFO

Title: 000104655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Br 1 N 6 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.02887363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6166 2.0811 -1.6370 10.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7799 -158.3397 -190.2500 -21.8990 -11.0451 2.7776

JOB |

Energies

Energy Value Units
SCF Done: -1410.02890914 Eh
Zero-point correction 0.307943 Eh
Thermal correction to Energy 0.336599 Eh
Thermal correction to Enthalpy 0.337544 Eh
Thermal correction to Gibbs Free Energy 0.244097 Eh
Sum of electronic and zero-point Energies -1409.720966 Eh
Sum of electronic and thermal Energies -1409.692310 Eh
Sum of electronic and thermal Enthalpies -1409.691366 Eh
Sum of electronic and thermal Free Energies -1409.784812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6915 0.3393 -2.3041 10.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5301 -170.9321 -178.0459 -26.2445 8.0309 -15.6278

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